8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C16H20N4O2S — CID 97469184

IUPAC8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(Cc1ccncc1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C16H20N4O2S/c1-13-3-4-15-12-20(23(2,21)22)10-9-19(16(15)18-13)11-14-5-7-17-8-6-14/h3-8H,9-12H2,1-2H3
InChIKeyMIJUVJJLVOOXTP-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.57
Rot. Bonds3

About 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469184) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469184
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(Cc1ccncc1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C16H20N4O2S/c1-13-3-4-15-12-20(23(2,21)22)10-9-19(16(15)18-13)11-14-5-7-17-8-6-14/h3-8H,9-12H2,1-2H3
InChIKeyMIJUVJJLVOOXTP-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469184) is 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is Cc1ccc2c(n1)N(Cc1ccncc1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is MIJUVJJLVOOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-13-3-4-15-12-20(23(2,21)22)10-9-19(16(15)18-13)11-14-5-7-17-8-6-14/h3-8H,9-12H2,1-2H3.
What are the key properties of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 332.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).